5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine

C20H27N9O3S — CID 67294297

IUPAC5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIInChI=1S/C20H27N9O3S/c1-33(30,31)28-4-2-26(3-5-28)13-16-10-18-19(27-6-8-32-9-7-27)24-17(14-29(18)25-16)15-11-22-20(21)23-12-15/h10-12,14H,2-9,13H2,1H3,(H2,21,22,23)
InChIKeyXEBRAMSBPJUGET-UHFFFAOYSA-N
MW473.56 g/mol
LogP-0.32
Rot. Bonds5

About 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine

5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 67294297) has the molecular formula C20H27N9O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID67294297
Molecular FormulaC20H27N9O3S
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIInChI=1S/C20H27N9O3S/c1-33(30,31)28-4-2-26(3-5-28)13-16-10-18-19(27-6-8-32-9-7-27)24-17(14-29(18)25-16)15-11-22-20(21)23-12-15/h10-12,14H,2-9,13H2,1H3,(H2,21,22,23)
InChIKeyXEBRAMSBPJUGET-UHFFFAOYSA-N
XLogP-0.32
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine (CID 67294297) is 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1.
What is the InChIKey of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is XEBRAMSBPJUGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O3S/c1-33(30,31)28-4-2-26(3-5-28)13-16-10-18-19(27-6-8-32-9-7-27)24-17(14-29(18)25-16)15-11-22-20(21)23-12-15/h10-12,14H,2-9,13H2,1H3,(H2,21,22,23).
What are the key properties of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 473.56 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 67294297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).